2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C19H27IN4O3 — CID 111200277

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccnc1OC.I
InChIInChI=1S/C19H26N4O3.HI/c1-5-20-19(23-13-15-7-6-10-21-18(15)26-4)22-12-14-8-9-16(24-2)17(11-14)25-3;/h6-11H,5,12-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyDLTBEAROVMRECC-UHFFFAOYSA-N
MW486.35 g/mol
LogP2.98
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111200277) has the molecular formula C19H27IN4O3 and a molecular weight of 486.35 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111200277
Molecular FormulaC19H27IN4O3
Molecular Weight486.35 g/mol
Exact Mass486.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccnc1OC.I
InChIInChI=1S/C19H26N4O3.HI/c1-5-20-19(23-13-15-7-6-10-21-18(15)26-4)22-12-14-8-9-16(24-2)17(11-14)25-3;/h6-11H,5,12-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyDLTBEAROVMRECC-UHFFFAOYSA-N
XLogP2.98
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200711
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176633
1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243377
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111131710
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111854250
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900054
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111880227
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050577
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202141
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111245564
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111200277) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cccnc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is DLTBEAROVMRECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.HI/c1-5-20-19(23-13-15-7-6-10-21-18(15)26-4)22-12-14-8-9-16(24-2)17(11-14)25-3;/h6-11H,5,12-13H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 486.35 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111200277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).